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A first-principles study : Adsorption of small gas molecules on GeP3 monolayer. / Niu, Fanfan; Cai, Miao; Pang, Jiu; Li, Xiaoling; Zhang, Guoqi; Yang, Daoguo.

In: Surface Science, Vol. 684, 2019, p. 37-43.

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Harvard

Niu, F, Cai, M, Pang, J, Li, X, Zhang, G & Yang, D 2019, 'A first-principles study: Adsorption of small gas molecules on GeP3 monolayer', Surface Science, vol. 684, pp. 37-43. https://doi.org/10.1016/j.susc.2019.02.008

APA

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Author

Niu, Fanfan ; Cai, Miao ; Pang, Jiu ; Li, Xiaoling ; Zhang, Guoqi ; Yang, Daoguo. / A first-principles study : Adsorption of small gas molecules on GeP3 monolayer. In: Surface Science. 2019 ; Vol. 684. pp. 37-43.

BibTeX

@article{256ae9e296094da7ba35d17e4b65a4a1,
title = "A first-principles study: Adsorption of small gas molecules on GeP3 monolayer",
abstract = "Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H2O, CO2, and CH4 were physically adsorbed on GeP3 via weak van der Waals force. However, SO2, H2S, and NH3 were chemically adsorbed on GeP3 with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP3, indicating that pristine GeP3 monolayer is sensitive to these gases. In addition, the adsorption energy of the H2O, CO2, and CH4 adsorbed on GeP3 can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP3 monolayer is a promising gas-sensitive material used in nanometer devices.                                                                                                     ",
keywords = "A first-principles study, Monolayer GeP3, Gas sensor, Electronic properties",
author = "Fanfan Niu and Miao Cai and Jiu Pang and Xiaoling Li and Guoqi Zhang and Daoguo Yang",
year = "2019",
doi = "10.1016/j.susc.2019.02.008",
language = "English",
volume = "684",
pages = "37--43",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - A first-principles study

T2 - Adsorption of small gas molecules on GeP3 monolayer

AU - Niu, Fanfan

AU - Cai, Miao

AU - Pang, Jiu

AU - Li, Xiaoling

AU - Zhang, Guoqi

AU - Yang, Daoguo

PY - 2019

Y1 - 2019

N2 - Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H2O, CO2, and CH4 were physically adsorbed on GeP3 via weak van der Waals force. However, SO2, H2S, and NH3 were chemically adsorbed on GeP3 with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP3, indicating that pristine GeP3 monolayer is sensitive to these gases. In addition, the adsorption energy of the H2O, CO2, and CH4 adsorbed on GeP3 can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP3 monolayer is a promising gas-sensitive material used in nanometer devices.                                                                                                    

AB - Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H2O, CO2, and CH4 were physically adsorbed on GeP3 via weak van der Waals force. However, SO2, H2S, and NH3 were chemically adsorbed on GeP3 with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP3, indicating that pristine GeP3 monolayer is sensitive to these gases. In addition, the adsorption energy of the H2O, CO2, and CH4 adsorbed on GeP3 can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP3 monolayer is a promising gas-sensitive material used in nanometer devices.                                                                                                    

KW - A first-principles study

KW - Monolayer GeP3

KW - Gas sensor

KW - Electronic properties

UR - http://www.scopus.com/inward/record.url?scp=85062283393&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2019.02.008

DO - 10.1016/j.susc.2019.02.008

M3 - Article

AN - SCOPUS:85062283393

VL - 684

SP - 37

EP - 43

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -

ID: 52766081